Alternatives and similar repositories for iam-notebooks

Users that are interested in iam-notebooks are comparing it to the libraries listed below

• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated this week
• libAtoms / workflow
  python workflow toolkit
  ☆44Updated 2 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆37Updated last month
• ICAMS / python-ace
  ☆99Updated 11 months ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 5 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated last week
• ulissigroup / vasp-interactive
  ☆71Updated 2 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆44Updated 4 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆105Updated last week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆75Updated 3 weeks ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated 2 weeks ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆36Updated 7 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 2 weeks ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆38Updated 3 years ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆28Updated last month
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆46Updated 2 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆61Updated 3 months ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆46Updated 5 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆129Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆90Updated this week